1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea

C31H39FN10O2 — CID 68640323

About 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea

1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea (PubChem CID 68640323) has the molecular formula C31H39FN10O2 and a molecular weight of 602.72 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
• PubChem CID: 68640323
• Molecular Formula: C31H39FN10O2
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.32
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
• SMILES: CN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(Cc5ccc(F)cc5)CC4)c3n2)cc1
• InChI: InChI=1S/C31H39FN10O2/c1-39(2)16-13-33-31(43)34-25-9-5-23(6-10-25)28-35-29(41-17-19-44-20-18-41)27-30(36-28)42(38-37-27)26-11-14-40(15-12-26)21-22-3-7-24(32)8-4-22/h3-10,26H,11-21H2,1-2H3,(H2,33,34,43)
• InChIKey: IYLBVIVEUDYOEU-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 116.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea (CID 68640323) is 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea is CN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(Cc5ccc(F)cc5)CC4)c3n2)cc1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?

The InChIKey is IYLBVIVEUDYOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN10O2/c1-39(2)16-13-33-31(43)34-25-9-5-23(6-10-25)28-35-29(41-17-19-44-20-18-41)27-30(36-28)42(38-37-27)26-11-14-40(15-12-26)21-22-3-7-24(32)8-4-22/h3-10,26H,11-21H2,1-2H3,(H2,33,34,43).

What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?

1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea has a molecular weight of 602.72 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea is sourced from PubChem (CID 68640323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).